Crystallography Open Database

Information card for entry 1513079

Preview

Coordinates	1513079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H22 Cl Na O9
Calculated formula	C10 H22 Cl Na O9
SMILES	Cl1(=[O][Na]2345([O](C)CC[O]2CC[O]3CC[O]4CC[O]5C)O1)(=O)=O
Title of publication	Phase diagrams and solvate structures of binary mixtures of glymes and na salts.
Authors of publication	Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi
Journal of publication	The journal of physical chemistry. B
Year of publication	2013
Journal volume	117
Journal issue	48
Pages of publication	15072 - 15085
a	12.539 ± 0.004 Å
b	9.781 ± 0.003 Å
c	13.473 ± 0.005 Å
α	90°
β	91.773 ± 0.004°
γ	90°
Cell volume	1651.6 ± 1 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.2429
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513079.cif
91676	2013-12-13	cif/ Adding structures of 1513078, 1513079, 1513080, 1513081, 1513082 via cif-deposit CGI script.	1513079.cif